Re: [Wien] Regarding structure convergence

2018-10-01 Thread Peter Blaha
This core leakage is probably a bit large, even with core superposition (.lcore) a) Are you sure that the calculations with E-cut -10 are more expensive ??? The increase should be marginal. b) Try what happens when O and P spheres are of the same size (reduce O and increase P) or even swap

Re: [Wien] Regarding structure convergence

2018-10-01 Thread sandeep Kumar
Dear Professor Peter Blaha, Thank you very much for suggestions! I will follow your suggestion and let you know. Regards Sandeep On Fri, Sep 28, 2018 at 10:40 PM sandeep Kumar wrote: > Dear Professor Peter Blaha and WIEN2k Users, > > I am working on the electronic structure of NaCaPO4 but

[Wien] updating Wien2k

2018-10-01 Thread Luc Fruchter
Hello, If I: - extract all modified SRC_XX.tar.gz files in WIENROOT directory, - run siteconfig_lapw (from any location) and select Update option, should this automatically update and compile all new SRC_XX folders, and nothing more is needed ? Thanks

[Wien] BerryPI

2018-10-01 Thread Dr. K. C. Bhamu
Dear Prof. Oleg, I just installed the Wien2k_18.2. I saw one of your reply [1] where you call BerriPI with "which": when I do the same, I am not getting anything. My python variables in 'usr/bin' are: python python2 python2.7 python3python3.6 python3.6m python3m

Re: [Wien] updating Wien2k

2018-10-01 Thread Peter Blaha
The update option asks for one specific SRC_xx.tar file. This means a cumbersome update of all directories, one by one. I do not know from which version you want to upgrade, but I would highly recommend to make a full installation the new version. Regards On 10/1/18 1:18 PM, Luc Fruchter

Re: [Wien] BerryPI

2018-10-01 Thread Gavin Abo
"which berrypi" returning nothing I believe is fine since it uses an alias instead. Maybe check if the berrypi alias is setup with the terminal command: alias berrypi Maybe check that you can call berrypi, for example its help with the terminal command: berrypi -h In WIEN2k 18.2, I think

[Wien] Minor bug in mixer

2018-10-01 Thread Laurence Marks
Line 38 of ScaleDiag should be: call dgemm('N', 'N', MAXMIX, MEMORY, MEMORY, 1.D0, Y, MAXMIX, W, MEMORY, 0.0D0, W2, MAXMIX) It was "0.0, W2" without the D0, which probably does not matter but is not right. Thanks to Pavel Ondračka for finding this one. -- Professor Laurence Marks

Re: [Wien] BerryPI

2018-10-01 Thread Dr. K. C. Bhamu
Dear Gavin, Yes, alias berrypi calls berrypi alias berrypi='/usr/bin/python2.7 /home/kcbhamu/Wien2k_18/SRC_BerryPI/BerryPI/berrypi' also, berrypi -h worked. thanks and regards Bhamu On Mon, Oct 1, 2018 at 5:42 PM Gavin Abo wrote: > "which berrypi" returning nothing I believe is fine since it